Molecule card · MolClass #27798
14726160
14726160: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14726160Antifungal Pump Inhibitors · compound_name14726160Mitochondrial Fusion · compound_name
- MolClass ID
- 27798
- InChIKey
- FXTVKHHEAAQZHM-UHFFFAOYSA-N
- Canonical SMILES
- CCc4ccc5NC(=O)C3(NN=C(c2cccc1ccccc12)S3)(c5(c4))
- Standard InChI
- InChI=1S/C21H17N3OS/c1-2-13-10-11-18-17(12-13)21(20(25)22-18)24-23-19(26-21)16-9-5-7-14-6-3-4-8-15(14)16/h3-12,24H,2H2,1H3,(H,22,25)
- Stored Murcko scaffold
- N=1NC2(SC1c3cccc4ccccc43)[CH]Nc5ccccc52
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.646
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 14726160
Mitochondrial Fusion
Dataset #19 · 14726160